3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(2-(sulfothio)ethyl)-, dihydroxide, bis(inner salt)
Basic information
- CAS
111854-42-3- Standard SMILES
O=S(=O)([O-])SCCN1CC[N+]2(CC1)CC[N+]1(CCN(CCSS(=O)(=O)[O-])CC1)CC2- InChIKey
OMASQOFREJDMSA-UHFFFAOYSA-N- Molecular formula
- C16H32N4O6S4
- Average molar mass
- 504.7 g/mol
- Monoisotopic mass
- 504.12046945
Names & identifiers
- Preferred name
- 3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(2-(sulfothio)ethyl)-, dihydroxide, bis(inner salt)
- IUPAC
- 3,12-bis(2-sulfonatosulfanylethyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane
Names & synonyms
BRN 56791683,12-Diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(2-(sulfothio)ethyl)-, dihydroxide, bis(inner salt)111854-42-3N,N'''-Di-(beta-(thiosulfate)ethyl)-N',N''-dispiropiperaziniumDTXSID80149749RefChem:269774DTXCID3072240S,S'-[3,6,9,12-Tetraazadispiro[5.2.5~9~.2~6~]hexadecane-6,9-diium-3,12-diyldi(ethane-2,1-diyl)] disulfurothioate
Database identifiers
- CAS
111854-42-3- PubChem CID
- 3086735
- DTXSID
DTXSID80149749
Properties
Computed structural properties
- XLogP
- -6.3
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 662
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Compound notes
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